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COMGENEX-ZINC06724464

 MMsINC code: MMs01195084
Type: Neutral
Formula: C26H34N2O2
SMILES:   O(CC)c1c2cc(n(c2ccc1)CCCc1ccccc1)C(=O)N(CCC)CCC
InChI:   InChI=1/C26H34N2O2/c1-4-17-27(18-5-2)26(29)24-20-22-23(15-10-16-25(22)30-6-3)28(24)19-11-14-21-12-8-7-9-13-21/h7-10,12-13,15-16,20H,4-6,11,14,17-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -5.22854  SlogP: 6.20137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921246  Sterimol/B1: 2.10421  Sterimol/B2: 3.90965  Sterimol/B3: 4.19353
  Sterimol/B4: 12.7658  Sterimol/L: 17.4087 
 
 Surface and Volume Properties
  Accessible surface: 732.776  Positive charged surface: 493.771  Negative charged surface: 234.36  Volume: 432.625
  Hydrophobic surface: 651.824  Hydrophilic surface: 80.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.